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	hartrees
Energy at 0K	-192.915898
Energy at 298.15K	-192.922132
HF Energy	-192.915898
Nuclear repulsion energy	116.530036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3884	3735	32.37
2	A	3258	3133	11.51
3	A	3184	3061	5.69
4	A	3159	3038	8.92
5	A	3049	2932	36.23
6	A	2999	2883	50.11
7	A	1735	1669	2.73
8	A	1480	1423	2.26
9	A	1455	1399	15.85
10	A	1402	1349	6.41
11	A	1305	1255	1.35
12	A	1267	1218	24.25
13	A	1230	1183	43.85
14	A	1155	1111	17.87
15	A	1090	1048	94.66
16	A	1020	981	15.36
17	A	969	931	35.00
18	A	958	921	16.47
19	A	921	886	0.62
20	A	654	629	6.24
21	A	448	431	3.76
22	A	329	316	9.68
23	A	259	249	112.68
24	A	114	109	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.450	0.284
C2	-0.665	-0.364	0.244
C3	-1.837	0.079	-0.212
O4	1.628	-0.299	-0.329
H5	0.426	1.412	-0.233
H6	0.842	0.667	1.337
H7	-0.577	-1.381	0.638
H8	-2.730	-0.545	-0.190
H9	-1.945	1.085	-0.623
H10	2.459	0.162	-0.189

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4929	2.5007	1.4221	1.1037	1.1059	2.1973	3.4946	2.7629	1.9532
C2	1.4929		1.3332	2.3646	2.1380	2.1284	1.0940	2.1179	2.1191	3.1978
C3	2.5007	1.3332		3.4872	2.6263	3.1505	2.1074	1.0903	1.0923	4.2969
O4	1.4221	2.3646	3.4872		2.0934	2.0806	2.6392	4.3672	3.8432	0.9611
H5	1.1037	2.1380	2.6263	2.0934		1.7867	3.0923	3.7142	2.4253	2.3871
H6	1.1059	2.1284	3.1505	2.0806	1.7867		2.5880	4.0701	3.4335	2.2800
H7	2.1973	1.0940	2.1074	2.6392	3.0923	2.5880		2.4534	3.0893	3.5045
H8	3.4946	2.1179	1.0903	4.3672	3.7142	4.0701	2.4534		1.8612	5.2374
H9	2.7629	2.1191	1.0923	3.8432	2.4253	3.4335	3.0893	1.8612		4.5210
H10	1.9532	3.1978	4.2969	0.9611	2.3871	2.2800	3.5045	5.2374	4.5210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.381	C1	C2	H7	115.424
C1	O4	H10	108.533	C2	C1	O4	108.400
C2	C1	H5	109.947	C2	C1	H6	109.065
C2	C3	H8	121.515	C2	C3	H9	121.464
C3	C2	H7	120.189	O4	C1	H5	111.334
O4	C1	H6	110.150	H5	C1	H6	107.922
H8	C3	H9	117.021

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.815
2	C	0.886
3	C	0.422
4	O	-0.500
5	H	-0.286
6	H	-0.151
7	H	-0.499
8	H	-0.373
9	H	-0.416
10	H	0.101

	x	y	z	Total
	0.345	1.319	0.840	1.602
CHELPG
AIM
ESP

	x	y	z
x	8.637	-0.222	0.559
y	-0.222	6.068	-0.180
z	0.559	-0.180	5.584

<r²>	93.223
(<r²>)^1/2	9.655

All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)